3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide

C55H39N3O2S — CID 170101471

IUPAC3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide
SMILESCCC1C=C(c2ccc(-c3ccccc3)cc2)N=C(c2ccccc2)N=C1c1ccc2c(c1)S(=O)(=O)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1-2
InChIInChI=1S/C55H39N3O2S/c1-2-36-33-49(39-24-22-38(23-25-39)37-14-6-3-7-15-37)56-55(40-16-8-4-9-17-40)57-54(36)43-27-30-47-46-29-26-42(34-52(46)61(59,60)53(47)35-43)41-28-31-51-48(32-41)45-20-12-13-21-50(45)58(51)44-18-10-5-11-19-44/h3-36H,2H2,1H3
InChIKeyWHXMFCXEYFUZHF-UHFFFAOYSA-N
MW806.00 g/mol
LogP13.25
Rot. Bonds7

About 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide

3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide (PubChem CID 170101471) has the molecular formula C55H39N3O2S and a molecular weight of 806.00 g/mol. Its IUPAC name is 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide
PubChem CID170101471
Molecular FormulaC55H39N3O2S
Molecular Weight806.00 g/mol
Exact Mass805.28
IUPAC Name3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide
SMILESCCC1C=C(c2ccc(-c3ccccc3)cc2)N=C(c2ccccc2)N=C1c1ccc2c(c1)S(=O)(=O)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1-2
InChIInChI=1S/C55H39N3O2S/c1-2-36-33-49(39-24-22-38(23-25-39)37-14-6-3-7-15-37)56-55(40-16-8-4-9-17-40)57-54(36)43-27-30-47-46-29-26-42(34-52(46)61(59,60)53(47)35-43)41-28-31-51-48(32-41)45-20-12-13-21-50(45)58(51)44-18-10-5-11-19-44/h3-36H,2H2,1H3
InChIKeyWHXMFCXEYFUZHF-UHFFFAOYSA-N
XLogP13.25
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.00
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-(2,7-diphenyl-5H-1,3-diazepin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142357159
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(4-phenylphenyl)carbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165019259
3,9-diphenyl-6-[3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole;3,9-diphenyl-6-[4-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161263241
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
3-(9-phenylcarbazol-3-yl)-9-[4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590601
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131778
9-phenyl-3-[4-[[4-(4-phenylphenyl)phenyl]methyl]phenyl]carbazole
CID 157272513
9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118014168

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide?
The IUPAC name of 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide (CID 170101471) is 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide?
The canonical SMILES for 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide is CCC1C=C(c2ccc(-c3ccccc3)cc2)N=C(c2ccccc2)N=C1c1ccc2c(c1)S(=O)(=O)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1-2.
What is the InChIKey of 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide?
The InChIKey is WHXMFCXEYFUZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3O2S/c1-2-36-33-49(39-24-22-38(23-25-39)37-14-6-3-7-15-37)56-55(40-16-8-4-9-17-40)57-54(36)43-27-30-47-46-29-26-42(34-52(46)61(59,60)53(47)35-43)41-28-31-51-48(32-41)45-20-12-13-21-50(45)58(51)44-18-10-5-11-19-44/h3-36H,2H2,1H3.
What are the key properties of 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide?
3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide has a molecular weight of 806.00 g/mol, XLogP of 13.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 170101471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).